| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.045 | 0.048 | -0.291 | True |
| 2 | 0.049 | 15.815 | -0.375 | True |
| 3 | -0.292 | -0.375 | 15.992 | True |
| Lengths: | 16.048 | 15.820 | 15.999 |
| Angles: | 92.704 | 92.089 | 89.629 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 91 |
| Total energy | -619.719 eV |
| Maximum force | 0.349 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.955 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | d9a7897d6d147b7567ef71b8abf24d18 |
| Username | mse-gucc |
| Volume of unit cell | 4054.314 Ang3 |